3,3-dimethyl-1-{[5-(3-methylpyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

• ChemBase编号: 685533
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1nccnc1C)C2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)c1nccnc1C
• InChI: InChI=1S/C15H21N7O/c1-11-14(17-5-4-16-11)21-6-7-22-13(10-21)8-12(19-22)9-18-15(23)20(2)3/h4-5,8H,6-7,9-10H2,1-3H3,(H,18,23)
• InChIKey: HJUQWVFCUASWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{[5-(3-methylpyrazin-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• IUPAC传统名: 3,3-dimethyl-1-{[5-(3-methylpyrazin-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}urea
• 别名: N,N-dimethyl-N'-{[5-(3-methylpyrazin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 14.444753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5877187
• LogD (pH = 7.4): -0.5875271
• Log P: -0.5875246
• 摩尔折射率: 98.3674 cm^3
• 极化性: 32.304707 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.18
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3